Information card for entry 7046206

Structure parameters

• Formula: C88 H100 Fe2 N4 Na2 O2 P2
• Calculated formula: C88 H100 Fe2 N4 Na2 O2 P2
• SMILES: [Fe]12345678([c]9([cH]1[cH]4[cH]6[cH]29)[N]1=C2C(N([Na]41[O](=P(c1ccccc1)(c1ccccc1)c1ccccc1)[Na]1([O]4=P(c4ccccc4)(c4ccccc4)c4ccccc4)[N](=C4C(N1C(C)C)=CC=CC=C4)[c]14[cH]6[Fe]9%10%11%12%13%141([cH]4[cH]%12[cH]6%10)[cH]1[cH]%13[cH]9[cH]%11[cH]%141)C(C)C)=CC=CC=C2)[cH]1[cH]7[cH]3[cH]5[cH]81.C(CCC)CC.C(CCC)CC
• Title of publication: Aminotroponiminates: ligand-centred, reversible redox events under oxidative conditions in sodium and bismuth complexes.
• Authors of publication: Hanft, Anna; Lichtenberg, Crispin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 31
• Pages of publication: 10578 - 10589
• a: 13.8101 ± 0.0005 Å
• b: 15.5735 ± 0.0004 Å
• c: 18.4473 ± 0.0005 Å
• α: 90°
• β: 98.746 ± 0.003°
• γ: 90°
• Cell volume: 3921.4 ± 0.2 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1463
• Residual factor for significantly intense reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.215
• Weighted residual factors for all reflections included in the refinement: 0.2458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No